[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate
PubChem CID: 21579204
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| Topological Polar Surface Area | 201.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOEIYALPGAXEEK-XORKOADCSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.372 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.418 |
| Compound Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 612.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.703013827906979 |
| Inchi | InChI=1S/C28H36O15/c1-35-16-7-5-14(9-18(16)37-3)25(33)40-12-28(34)13-41-27(24(28)32)39-11-20-21(29)22(30)23(31)26(43-20)42-15-6-8-17(36-2)19(10-15)38-4/h5-10,20-24,26-27,29-32,34H,11-13H2,1-4H3/t20-,21-,22+,23-,24+,26-,27-,28-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C(C=C4)OC)OC)O)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients